Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28751
- Core Entity Id
- 35144
- Source Entity Count
- 1
- Preferred Name
- Osthol
- Name En
- Pubchem Id
- 10228
- Smiles Canonical
- CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- MBRLOUHOWLUMFF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
- Cas Id
- 484-12-8
- Ob Score
- 38.7507
- Mol Logp
- 3.3103
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6140
- Polar Surface Area
- 35.5300
- Molecular Volume
- 201.3400
- Alogp
- 3.7400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Osthol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Osthol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Osthol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Osthol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
osthol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
欧前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Masterwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
484-12-8
Role
alias
Source
HERB_v2
Preferred
No
Name
484-12-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-8-isopentenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-8-isopentenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(3-Methyl-2-butenyl)herniarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(3-Methyl-2-butenyl)herniarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Osthole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osthole
Role
alias
Source
HERB_v2
Preferred
No
Name
Ostol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ostol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ostole
Role
alias
Source
HERB_v2
Preferred
No
Name
Ostole
Role
alias
Source
itcmdb_public
Preferred
No
Name
osthole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica pubescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
八角黄皮;代代花 Citrus aurantium;独活;九里香;欧前胡;蛇床子;栓翅芹;仙鹤草;圆当归;云前胡;枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA JIAO HUANG PI;DU HUO; JIU LI XIANG; OU QIAN HU; SHE CHUANG ZI; SHUAN CHI QIN; XIAN HE CAO; YUAN DANGGUI; YUN QIAN HU;Citrus sp; DO HUO; Clausena sp;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Octet Wampee* ; Citrus aurantium; DoubIeteeth Pubescent AngeIica; Common Jasminorange; Masterwort ; CommonCnidium; Common Prangos; Japanese Argimonia ; AngeIica; Yun Hogfennel ; ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1440642-68-1
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
484O128
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0704
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-8-(3-methyl-2-butenyl)-2H-chromen-2-one #
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-8-(3-methyl-but-2-enyl)-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(3-methyl-2-butenyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-enyl)-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-enyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(3-methylbut-2-enyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-[3-methylpent-2-enyl]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-isopentenoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
A827530
Role
alias
Source
TCMBank
Preferred
No
Name
AB0021820
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8041
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1UR5
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002155
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-104947
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-221947
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-07908
Role
alias
Source
TCMBank
Preferred
No
Name
AK-35300
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277663
Role
alias
Source
TCMBank
Preferred
No
Name
AN-8395
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-50075
Role
alias
Source
TCMBank
Preferred
No
Name
AX8007596
Role
alias
Source
TCMBank
Preferred
No
Name
BAS 00015470
Role
alias
Source
TCMBank
Preferred
No
Name
BBL013019
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1338
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240512
Role
alias
Source
TCMBank
Preferred
No
Name
BG00609801
Role
alias
Source
TCMBank
Preferred
No
Name
BR-35300
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K78294846-001-03-3
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003369
Role
alias
Source
TCMBank
Preferred
No
Name
C-14815
Role
alias
Source
TCMBank
Preferred
No
Name
C09280
Role
alias
Source
TCMBank
Preferred
No
Name
C15H16O3
Role
alias
Source
TCMBank
Preferred
No
Name
CC-33366
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-40172
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69832
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL52229
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00015
Role
alias
Source
TCMBank
Preferred
No
Name
CO0040
Role
alias
Source
TCMBank
Preferred
No
Name
CS-2125
Role
alias
Source
TCMBank
Preferred
No
Name
CTK7A8592
Role
alias
Source
TCMBank
Preferred
No
Name
Cnidium Fruit Extract
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
DS-0881
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20197507
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_007042
Role
alias
Source
TCMBank
Preferred
No
Name
EBD33224
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0082540
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0601535
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2267O21
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3656A07
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0054
Role
alias
Source
TCMBank
Preferred
No
Name
I06-0435
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
J10077
Role
alias
Source
TCMBank
Preferred
No
Name
KB-250032
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001986
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002022
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004590
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007158
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002589
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001954
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002022
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000N3A
Role
alias
Source
TCMBank
Preferred
No
Name
LS-55250
Role
alias
Source
TCMBank
Preferred
No
Name
MBRLOUHOWLUMFF-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5691054147
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000155
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00076049
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574904
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001048988
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006011425
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-881-851
Role
alias
Source
TCMBank
Preferred
No
Name
N1825
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095694-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095694-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095694-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095694-05
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 31868
Role
alias
Source
TCMBank
Preferred
No
Name
O0426
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_642606
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_873803
Role
alias
Source
TCMBank
Preferred
No
Name
Osthole (Osthol)
Role
alias
Source
TCMBank
Preferred
No
Name
Osthole isolated from Scutellaria baicalensis
Role
alias
Source
TCMBank
Preferred
No
Name
Osthole, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Osthole, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Osthole, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100535
Role
alias
Source
TCMBank
Preferred
No
Name
RP28651
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-017689
Role
alias
Source
TCMBank
Preferred
No
Name
S-3211
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL50436
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066780.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156202
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000646
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504165
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721624
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721624-4
Role
alias
Source
TCMBank
Preferred
No
Name
ST2412572
Role
alias
Source
TCMBank
Preferred
No
Name
ST50909221
Role
alias
Source
TCMBank
Preferred
No
Name
STK396321
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000946
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000723
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001645
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001687
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000334
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001542
Role
alias
Source
TCMBank
Preferred
No
Name
TR-017689
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-XH1TI1759C
Role
alias
Source
TCMBank
Preferred
No
Name
W1256
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BOVJ IO1 J2UY1&1
Role
alias
Source
TCMBank
Preferred
No
Name
XH1TI1759C
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000125
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00000566
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC566
Role
alias
Source
TCMBank
Preferred
No
Name
s2337
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
欧前胡OU QIAN HUMasterwort2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-484-12-87-Methoxy-8-isopentenylcoumarin7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one8-(3-Methyl-2-butenyl)herniarinOstholeOstolOstole独活Angelica pubescens15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal白芷Angelica dahurica1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing八角黄皮;代代花 Citrus aurantium;独活;九里香;欧前胡;蛇床子;栓翅芹;仙鹤草;圆当归;云前胡;枳壳BA JIAO HUANG PI;DU HUO; JIU LI XIANG; OU QIAN HU; SHE CHUANG ZI; SHUAN CHI QIN; XIAN HE CAO; YUAN DANGGUI; YUN QIAN HU;Citrus sp; DO HUO; Clausena sp;Octet Wampee* ; Citrus aurantium; DoubIeteeth Pubescent AngeIica; Common Jasminorange; Masterwort ; CommonCnidium; Common Prangos; Japanese Argimonia ; AngeIica; Yun Hogfennel ; ZHI KEdigestant medicinal1440642-68-12H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)- (9CI)484O1284CN-07047-Methoxy-8-(3-methyl-2-butenyl)-2H-chromen-2-one #7-Methoxy-8-(3-methyl-but-2-enyl)-chromen-2-one7-methoxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one7-methoxy-8-(3-methyl-2-butenyl)coumarin7-methoxy-8-(3-methylbut-2-enyl)-1-benzopyran-2-one7-methoxy-8-(3-methylbut-2-enyl)-2-chromenone7-methoxy-8-(3-methylbut-2-enyl)coumarin7-methoxy-8-[3-methylpent-2-enyl]coumarin7-methoxy-8-isopentenoxycoumarinA827530AB0021820AC-8041AC1L1UR5ACon1_002155AIDS-104947AIDS-221947AJ-07908AK-35300AKOS000277663AN-8395ANW-50075AX8007596BAS 00015470BBL013019BB_NC-1338BDBM50240512BG00609801BR-35300BRD-K78294846-001-03-3BSPBio_003369C-14815C09280C15H16O3CC-33366CCG-40172CHEBI:69832CHEMBL52229CJ-00015CO0040CS-2125CTK7A8592Cnidium Fruit ExtractCoumarin, 7-methoxy-8-(3-methyl-2-butenyl)-DS-0881DTXSID20197507DivK1c_007042EBD33224FT-0082540FT-0601535HMS2267O21HMS3656A07HY-N0054I06-0435InChI=1/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3HJ10077KB-250032KBio1_001986KBio2_002022KBio2_004590KBio2_007158KBio3_002589KBioGR_001954KBioSS_002022KS-00000N3ALS-55250MBRLOUHOWLUMFF-UHFFFAOYSA-NMCULE-5691054147MEGxp0_000155MFCD00076049MLS000574904MLS001048988MLS006011425MolPort-000-881-851N1825NCGC00095694-01NCGC00095694-02NCGC00095694-03NCGC00095694-05NSC 31868O0426Oprea1_642606Oprea1_873803Osthole (Osthol)Osthole isolated from Scutellaria baicalensisOsthole, European Pharmacopoeia (EP) Reference StandardOsthole, analytical standardOsthole, primary pharmaceutical reference standardQ-100535RP28651RTR-017689S-3211SCHEMBL50436SDCCGMLS-0066780.P001SMR000156202SPBio_000646SPECTRUM1504165SR-01000721624SR-01000721624-4ST2412572ST50909221STK396321SpecPlus_000946Spectrum2_000723Spectrum3_001645Spectrum4_001687Spectrum5_000334Spectrum_001542TR-017689UNII-XH1TI1759CW1256WLN: T66 BOVJ IO1 J2UY1&1XH1TI1759CZB000125ZINC00000566ZINC566s2337
Cross References
Trusted external identifiers retained for this final record.
Cas
484-12-8
Hit
C0271
Herb
HBIN038387HBIN038388HBIN038392
Npass
NPC96286
Tcmid
1625023133
Tcmsp
MOL000614
Sym Map
SMIT00062SMIT01674
Tcm Id
186018611863108691087010871108721087312044120451204612047120481204913411134121341313414134151341613417134181410516881168821688316884168851688616935169361735017351173521735318617186181861918620186211862218623186241862518626186271862818629186301863119195204962049720498204992050020501205022050320504212572125821259235362353723538235392354023541235422354324931
Pub Chem
10228
Tcmbank
TCMBANKIN039003TCMBANKIN050181TCMBANKIN051869TCMBANKIN056841TCMBANKIN058793
Etcm Ingredient
osthol
Itcmdb Generated
ITX-INGREDIENT-4A2481C4CD46ITX-INGREDIENT-A5DDD2078A48ITX-INGREDIENT-A625014ECF09ITX-INGREDIENT-52B62B13D398ITX-INGREDIENT-055CC1700F2E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
2.42429
Jy
2.52346
Bic
0.80223
Cic
0.44444
Phi
3.74533
Sic
0.89341
Log D
3.74
Sc 0
18
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
3.74
Chi 0
13.121
Chi 1
8.61339
Chi 2
7.72288
In Ch I
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
Mol Wt
244.29
Pmi X
125.825
Cas Id
484-12-8484-4-12-8
Energy
19.18
Sc 3 C
6
Sc 3 P
33
Smiles
c1(OC([H])([H])[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC(=O)C([H])=C2[H])c2c([H])c1[H]
Zagreb
90
37 Flag
37
Chi 3 C
1.30242
Chi 3 P
5.9757
Chi V 0
10.8186
Chi V 1
5.84658
Chi V 2
4.40475
C Count
15
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
3.52617
Mol Log P
3.310300000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.329
Chi 3 Ch
0
Dipole X
-4.22149
Dipole Y
4.24668
Dipole Z
0.0032
Iac Mean
1.34163
In Ch Ikey
MBRLOUHOWLUMFF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.7507399738.751
Suppress
0
Tcm Name
欧前胡
Admet Bbb
0.445
Chi V 3 C
0.61846
Chi V 3 P
2.78394
Es Sum D O
11.35
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
3
Hbd Count
0
Iac Total
45.6155
Jurs Rasa
0.81988
Jurs Rncg
0.27599
Jurs Rncs
2.01091
Jurs Rpcg
0.53019
Jurs Rpcs
4.99418
Jurs Rpsa
0.18011
Jurs Sasa
434.217
Jurs Tasa
356.01
Jurs Tpsa
78.2074
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
73.3834
Shadow Xz
34.9711
Shadow Yz
27.0927
Shadow Nu
3.63206
Tcm Name2
OU QIAN HU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/16261.mol2
Reference
4, 6, 11, 177, 344, 658,5486, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
5.98792
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.637
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7393
Kappa 2 Am
5.29196
Kappa 3 Am
2.7719
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.791
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.176
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.288
Es Sum Dss C
0.876
Es Sum S Ch3
5.69
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.369
Jurs Dpsa 3
36.1843
Jurs Fnsa 1
0.69963
Jurs Fnsa 2
-0.88456
Jurs Fnsa 3
-0.067
Jurs Fpsa 1
0.30036
Jurs Fpsa 2
0.16455
Jurs Fpsa 3
0.01633
Jurs Pnsa 1
303.793
Jurs Pnsa 2
-384.087
Jurs Pnsa 3
-29.0907
Jurs Ppsa 1
130.424
Jurs Ppsa 3
7.09361
Jurs Wnsa 1
131.912
Jurs Wnsa 2
-166.777
Jurs Wnsa 3
-12.6317
Jurs Wpsa 1
56.6324
Jurs Wpsa 3
3.08016
Num Pi Bonds
0
Tcm Name En
Masterwort
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
35.16
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.74
Admet Ext Ppb
2.85434
Drug Likeness
0.614
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.69557
Shadow Xyfrac
0.60322
Shadow Xzfrac
0.83064
Shadow Yzfrac
0.80888
Strain Energy
19.01
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.11
Molecular Sasa
448.943
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3658
Shadow Ylength
9.83771
Shadow Zlength
3.40462
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
Molecular Savol
395.09
Molecule Weight
244.31
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.17404
Admet Solubility
-4.619
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
Herb Alias Names
Osthole484-12-8OstoleOstol7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-7-Methoxy-8-isopentenylcoumarin7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one8-(3-Methyl-2-butenyl)herniarin
Minimized Energy
0.17
Molecular Weight
244.110
Molecular Volume
201.34
Molecular Weight
244.286
Molecule Formula
C15H16O3
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.974
Admet Ext Hepatotoxic
-2.00369
Admet Unknown Alog P98
0
Molecular Surface Area
266.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
11.4956
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6255
Admet Ext Ppb Applicability#Mdpvalue
0.249983
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
11.9874
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00017
Quantitative Estimate Of Drug Likeness（Qed）
0.614